dfgreen's perturbation [16 articles] Export

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	Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response [My Copy] Journal of Computational Chemistry, Vol. 20, No. 5. (1999), pp. 499-510. by Richard H. Henchman, Jonathan W. Essex posted to ab-initio charges free-energy perturbation quantum-mechanics solvation by dfgreen on 2009-01-08 23:33:59 as
	Computational Alchemy [My Copy] Annual Review of Physical Chemistry, Vol. 43, No. 1. (1992), pp. 407-435. by T. P. Straatsma, J. A. Mccammon posted to free-energy perturbation by dfgreen on 2009-01-08 22:00:16 as
	THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method [My Copy] Journal of Computational Chemistry, Vol. 13, No. 8. (1992), pp. 1011-1021. by Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman posted to free-energy perturbation by dfgreen on 2009-01-08 21:59:26 as along with 11 people and 1 group jrperillaj edws Diego_Prada stephenbond A_Coletta_Thesis sunnytov dgront sikorski jwagoner bransfop allmensch Structural Biology Group TorVergata
	Solvation Free Energies of Small Amides and Amines from Molecular Dynamics/Free Energy Perturbation Simulations Using Pairwise Additive and Many-Body Polarizable Potentials [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 29. (1 July 1995), pp. 11575-11583. by Yanbo Ding, Dan N. Bernardo, Karsten Krogh-Jespersen, Ronald M. Levy posted to dynamics free-energy molecular perturbation solvation by dfgreen on 2009-01-08 19:54:00 as
	Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment [My Copy] Journal of the American Chemical Society, Vol. 117, No. 22. (1 June 1995), pp. 6057-6063. by Pierre-Yves Morgantini, Peter A. Kollman posted to free-energy perturbation solvation by dfgreen on 2009-01-08 19:39:58 as
	Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations. [My Copy] Journal of molecular biology, Vol. 275, No. 5. (6 February 1998), pp. 823-846. by G. Archontis, T. Simonson, D. Moras, M. Karplus posted to binding dynamics electrostatics free-energy ligand molecular perturbation specificity by dfgreen on 2009-01-08 18:44:47 as
	Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 101, No. 26. (1 June 1997), pp. 5239-5248. by Mafalda Nina, Dmitri Beglov, Benoit Roux posted to electrostatics free-energy perturbation solvation by dfgreen on 2009-01-08 17:46:14 as along with 3 people ckmyo dmitry_s_yershov stephenbond
	Molecular recognition in proteins. Simulation analysis of substrate binding by a tyrosyl-tRNA synthetase mutant. [My Copy] Journal of molecular biology, Vol. 236, No. 4. (4 March 1994), pp. 1049-1066. by F. T. Lau, M. Karplus posted to binding dynamics free-energy ligand molecular perturbation by dfgreen on 2009-01-08 17:23:12 as
	Structure and thermodynamics of RNA-protein binding: using molecular dynamics and free energy analyses to calculate the free energies of binding and conformational change. [My Copy] Journal of molecular biology, Vol. 297, No. 5. (14 April 2000), pp. 1145-1158. by C. M. Reyes, P. A. Kollman posted to binding dynamics free-energy molecular perturbation rna-protein by dfgreen on 2009-01-08 17:19:42 as along with 2 people balewis bmduggan
	Hidden thermodynamics of mutant proteins: a molecular dynamics analysis [My Copy] Science, Vol. 244, No. 4908. (2 June 1989), pp. 1069-1072. by J. Gao, K. Kuczera, B. Tidor, M. Karplus posted to dynamics free-energy molecular perturbation protein stability by dfgreen on 2009-01-08 14:04:19 as
	Free energy of sickling: A simulation analysis [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 87, No. 21. (November 1990), pp. 8481-8485. by K. Kuczera, J. Gao, B. Tidor, M. Karplus posted to dynamics free-energy molecular perturbation by dfgreen on 2009-01-08 14:01:43 as
	Free energy calculations of the mutation of Ile96 -> Ala in barnase: contributions to the difference in stability [My Copy] Protein Eng., Vol. 9, No. 3. (1 March 1996), pp. 273-281. by Ying-Chieh Sun, David L. Veenstra, Peter A. Kollman posted to free-energy perturbation protein stability by dfgreen on 2009-01-08 13:54:23 as
	The application of three approximate free energy calculations methods to structure based ligand design: trypsin and its complex with inhibitors. [My Copy] Journal of computer-aided molecular design, Vol. 12, No. 3. (May 1998), pp. 215-227. by R. J. Radmer, P. A. Kollman posted to binding design free-energy ligand perturbation by dfgreen on 2009-01-08 02:56:43 as
	Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations. [My Copy] Journal of computer-aided molecular design, Vol. 13, No. 2. (March 1999), pp. 109-121. by M. A. McCarrick, P. A. Kollman posted to binding dynamics free-energy ligand molecular perturbation by dfgreen on 2009-01-08 02:54:30 as
	Insight into the specificity of thymidylate synthase from molecular dynamics and free energy perturbation calculations [My Copy] Journal of the American Chemical Society, Vol. 117, No. 27. (1 July 1995), pp. 7213-7227. by Giulio Rastelli, Bert Thomas, Peter A. Kollman, Daniel V. Santi posted to dynamics free-energy molecular perturbation specificity by dfgreen on 2009-01-08 02:51:59 as
	Theoretical Studies Suggest a New Antifolate as a More Potent Inhibitor of Thymidylate Synthase [My Copy] Journal of the American Chemical Society, Vol. 122, No. 18. (1 May 2000), pp. 4385-4393. by Tai-Sung Lee, Peter A. Kollman posted to design dynamics free-energy ligand molecular perturbation by dfgreen on 2009-01-08 02:39:43 as

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file-import-09-01-07b	274
electrostatics	96
protein	90
design	63
dynamics	47
molecular	47
ligand	46
solvation	44
binding	39
packing	19
quantum-mechanics	19
charges	18
optimization	18
free-energy	17
interactions	17
pka	17
review	17
perturbation	16
ab-initio	15
force-fields	15
generalized-born	13
hydrophobic	13
engineering	11
protein-protein	11
software	11
specificity	9
stability	9
poisson-boltzmann	7
structure	7
biopharmaceuticals	6
carbohydrate	6
conformational	6
docking	5
enzyme	5
biology	4
catalysis	4
dna	4
homology	4
preferences	4
sequence	4
systems	4
entropy	3
kinetics	3
linear-programming	3
quadratic-programming	3
semi-empirical	3
continuum-vdw	2
monte-carlo	2
protonation	2
rna	2
structure-prediction	2
visualization	2
water	2
action-at-a-distance	1
allostery	1
analysis	1
atp	1
brownian	1
calmodulin	1
dissociation	1
effect	1
electrochemistry	1
folding	1
g-protein	1
harmonics	1
hierarchicies	1
mean-field	1
membrane-association	1
phylogeny	1
proteomics	1
resistance	1
rna-protein	1
senstivity	1
text	1
vibrational	1

dfgreen's perturbation [16 articles] Export

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